科研之友
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摘要
The interatomic potentials of multiferroic h-YMnO3 have been developed, which can reproduce the crystal structure of h-YMnO3 quite well. The doping behaviors of a variety of dopants from monovalent to tetravalent ions at the Y site have been systematically investigated by employing atomistic simulation techniques. It is found that Zr4+, Sn4+, Na+, and Ca2+ are the favorable dopants to incorporate into h-YMnO3 and have an energetic preference for the Y2 site, while Ce4+ and Th4+ can enter both Y1 and Y2 sites. The structural changes and local polarization caused by these dopants are also investigated. The incorporation of the studied dopants into the Y2 site suppresses the tilting of the MnO5 polyhedron, while the entrance of these dopants into the Y1 site enhances the tilting, except for Na+ and Ca2+. It is also found that Zr4+, Sn4+, Na+, and Ca2+ are deleterious dopants for ferroelectric polarization. We also discover that the ferroelectric polarization of h-YMnO3 is not driven entirely by electrostatic and size effects, although they have an important effect.
- 出版日期2011-2-15
- 单位清华大学
